CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2519_p7 (637)

Formula C₁₆H₁₉N₂

MW 239.34

InChIKey XJOOMMHNYOJWCZ-NGKYKEHSNA-O

Entry_Date 2023-11-01

Net_Charge 1

Number_Atoms 37

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 40

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 2

ONatoms 2

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.36

logP 3.22

PSA 20.23

MR 80.1444

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 197.31876

PM7_Total_Energy_ev -2587.12661

PM7_Electronic_Energy_ev -19393.90666

PM7_Dipole_Debye 9.21687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.236

PM7_LUMO_Energy_ev -3.646

PM7_COSMO_Area_square_ang 267.91

PM7_COSMO_Volue_cubic_ang 302.28

PM7_Electron_Affinity_ev 3.646

PM7_Ionization_Energy_ev 11.236

PM7_Energy_Gap_ev 7.59

PM7_Global_Hardness_ev 3.795

PM7_Global_Softness_ev 0.2635046113306983

PM7_Chemical_Potential_ev -7.441

PM7_Electronigativity_ev 7.441

PM7_Back_Donation_Energy_ev -0.94875

PM7_Electrophilicity_ev 7.294925032938076

OPENEYE_Name (6~{a}~{R},7~{R},10~{a}~{R})-7,9-dimethyl-4,6,6~{a},7,8,10~{a}-hexahydroindolo[4,3-fg]quinolin-7-ium

SMILES c1cc2c3c(c[nH]c3c1)CC4C2C=C(C[NH+]4C)C

Canonical_SMILES CC1=C[C@H]2[C@H]([N@@H+](C1)C)Cc1c3c2cccc3[nH]c1

InChI 1/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/fC16H19N2/h18H/q+1

InChI_3D 1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1

AuxInfo 1/1/N:15,16,1,2,3,9,11,4,12,10,7,6,13,8,14,5,17,18/F:m/rA:37cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;s7;s10;s6s9;s11s13;s10;;s4s8;s12s14s16;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;0,1.0273,0;2.66,-.5097,0;;1.7733,1.0273,0;1.7746,0,0;-.8675,1.5247,0;-.2373,-1.8498,0;5.3118,1.0353,0;.8866,-.5084,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;1.7736,1.5273,0;1.3419,.2505,0;-.6188,1.9585,0;-1.1162,1.091,0;-1.3013,1.7735,0;.146,-2.1709,0;-.6205,-1.5287,0;-.5584,-2.2331,0;5.7419,1.2903,0;1.2074,-.8919,0;

Duplicates ChEBI2519_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2519_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2519_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2519_p7.sdf

Formula	C₁₆H₁₉N₂
MW	239.34
InChIKey	XJOOMMHNYOJWCZ-NGKYKEHSNA-O
Entry_Date	2023-11-01
Net_Charge	1
Number_Atoms	37
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	40
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	2
ONatoms	2
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.36
logP	3.22
PSA	20.23
MR	80.1444
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	197.31876
PM7_Total_Energy_ev	-2587.12661
PM7_Electronic_Energy_ev	-19393.90666
PM7_Dipole_Debye	9.21687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.236
PM7_LUMO_Energy_ev	-3.646
PM7_COSMO_Area_square_ang	267.91
PM7_COSMO_Volue_cubic_ang	302.28
PM7_Electron_Affinity_ev	3.646
PM7_Ionization_Energy_ev	11.236
PM7_Energy_Gap_ev	7.59
PM7_Global_Hardness_ev	3.795
PM7_Global_Softness_ev	0.2635046113306983
PM7_Chemical_Potential_ev	-7.441
PM7_Electronigativity_ev	7.441
PM7_Back_Donation_Energy_ev	-0.94875
PM7_Electrophilicity_ev	7.294925032938076
OPENEYE_Name	(6~{a}~{R},7~{R},10~{a}~{R})-7,9-dimethyl-4,6,6~{a},7,8,10~{a}-hexahydroindolo[4,3-fg]quinolin-7-ium
SMILES	c1cc2c3c(c[nH]c3c1)CC4C2C=C(C[NH+]4C)C
Canonical_SMILES	CC1=C[C@H]2[C@H]([N@@H+](C1)C)Cc1c3c2cccc3[nH]c1
InChI	1/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/fC16H19N2/h18H/q+1
InChI_3D	1S/C16H18N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-6,8,13,15,17H,7,9H2,1-2H3/p+1/t13-,15-/m1/s1
AuxInfo	1/1/N:15,16,1,2,3,9,11,4,12,10,7,6,13,8,14,5,17,18/F:m/rA:37cCCCCCCCCCCCCCCCCNN+HHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2d5;d4s5;d3s5;;d9;s7;s10;s6s9;s11s13;s10;;s4s8;s12s14s16;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:3.5704,3.0733,0;2.6713,2.5714,0;4.4538,2.5485,0;5.3194,.0131,0;3.5469,1.022,0;2.6635,1.5469,0;3.5546,-.0001,0;4.4381,1.5218,0;.8866,1.5462,0;0,1.0273,0;2.66,-.5097,0;;1.7733,1.0273,0;1.7746,0,0;-.8675,1.5247,0;-.2373,-1.8498,0;5.3118,1.0353,0;.8866,-.5084,0;3.5771,3.5733,0;2.2411,2.8262,0;4.8902,2.7925,0;5.6756,-.3378,0;.8866,2.0462,0;2.9801,-.8938,0;2.3382,-.8924,0;-.1701,-.4702,0;-.4925,.0863,0;1.7736,1.5273,0;1.3419,.2505,0;-.6188,1.9585,0;-1.1162,1.091,0;-1.3013,1.7735,0;.146,-2.1709,0;-.6205,-1.5287,0;-.5584,-2.2331,0;5.7419,1.2903,0;1.2074,-.8919,0;
Duplicates	ChEBI2519_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2519_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2519_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002500-0000002749/ChEBI2519_p7.sdf